Spectroscopic Characterisation of Compounds

Description

This course focuses on two fundamental types of information that can be gleaned from spectroscopic data: 1) quantitative analysis (Part A) which deals with the extraction of quantitative information about species' concentration in chemical processes; and, 2.) characterisation or structure elucidation (Part B) of chemical compounds. Students will learn how to use the powerful tools available in Excel (Microsoft), including LINEST, SOLVER and matrix operations to extract quantitative chemical information from complex spectra, which can subsequently be used for industrial process control and analysis. In Part B, the focus is on the application of modern one- and two-dimensional Fourier transform nuclear magnetic resonance (NMR) spectroscopy, in conjunction with other spectrometric methods, in elucidating molecular structures.

Learning Outcomes

2. Describe how a range of computational methods can be used effectively for quantitative chemical data analysis.

3. Apply the skills in 1 and 2 (above) to experimental design in order to facilitate quantitative chemical analysis.

4. Describe how organic functional groups behave in the NMR experiment and how this behaviour is reflected in NMR spectra.

5. Use NMR spectra, in conjunction with infrared and mass spectra, to elucidate and substantiate the molecular structure of organic compounds.

6. Describe the basics of the theory and conduct of modern one- and two-dimensional spectroscopic experiments.

7. Provide oral and written reports which logically, clearly and critically establish a compound's molecular structure on the basis of its spectrometric data.

Content

Part A: (Quantitative Analysis)

Advanced quantitative analysis of spectroscopic data, e.g. expansion of the Beer-Lambert law and determination of the concentration of multiple chemical species.

The use of fibre-optic sensors to obtain spectroscopic data suitable of industrial process control and analysis.

Analysis of spectroscopic data continuously acquired from industrial process to determine reaction mechanisms and to obtain physical-chemical parameters such as rate or equilibrium constants, and their application to process analysis and control.

The use Microsoft Excel, particularly the tools LINEST and SOLVER, and matrix operations to extract quantitative chemical information from complex spectroscopic data. Laboratory sessions will include selected examples, e.g. a chemical distillation, of their applications in industrial process control and analysis.

PART B: (Characterisation)

The relationship between chemical structure and 1H and 13C signal splitting.

The relationship between chemical structure and 1H and 13C chemical shift and signal intensity.

Descriptive theoretical background to modern Fourier transform NMR spectroscopy and practice. The description has two parallel facets: use of vector diagrams and, secondly, manipulation of nuclei energy level populations.

The effect of relaxation processes on the NMR experiment, with nuclear Overhauser enhancement being a particular focus. Laboratory and workshop sessions include interpretation and analysis of spectroscopic data leading to the elucidation of the structure of 'unknown' chemical compounds.

Assumed Knowledge

PART A : CHEM2110 and CHEM3110
PART B: CHEM2310 or CHEM2210

Assessment Items

In Term Test: Computer Lab Exam

Tutorial / Laboratory Exercises: Computer Lab Assignment *

In Term Test: Structure Elucidation Workshop Exam

Formal Examination: Formal Examination *

* This assessment has a compulsory requirement.

Compulsory Requirements

In order to pass this course, each student must complete ALL of the following compulsory requirements:

General Course Requirements:

Laboratory: Attendance Requirement - Students must attend a minimum number of these sessions. - Students must participate in and submit laboratory reports for the established minimum requirements.

Laboratory: Induction Requirement - Students must attend and pass the induction requirements before attending these sessions. - In order to participate in this course, students must complete a compulsory safety induction.

Formal Examination: Minimum Grade / Mark Requirement - Students must obtain a specified minimum grade / mark in this assessment item to pass the course. - Students must obtain a minimum passing grade of 40% in the final, end-of-semester examination for the course.